The recently developed Charge Model 5 (CM5) is tested for its utility in condensed-phase simulations. The CM5 approach, which derives partial atomic charges from Hirshfeld population analyses, provides excellent results for gas-phase dipole moments and is applicable to all elements of the periodic table. Herein, the adequacy of scaled CM5 charges for use in modeling aqueous solutions has been e...

Partial atomic charges provide an intuitive and efficient way to describe the charge distribution resulting intermolecular electrostatic interactions in liquid water. Many models exist it is unclear which model provides best assignment of partial response local molecular environment. In this work, we systematically scrutinize various electronic structure methods (Mulliken, natural population an...

We present the first nonadditive molecular dynamics simulation of organic liquids, studying the structure and energetics of methanol and N-methylacetamide. Beginning with an additive potential that reproduces the structure and energetics of these liquids quite well, we have shown that one can simply reduce the atomic charges by a scale factor in the range of 0.88-0.90 and add isotropic atomic p...

Total-electron detachment cross sections for H colliding with multiply charged Ne and Ar ions are calculated using the two-center atomic-orbital close-coupling expansion method in the center-of-mass energy range of 4–200 keV. The calculation shows that there is no core effect, and that electron capture only plays a minor role for energies above 20 keV. At 50 keV, where electron capture is not i...

A new method for assessing the similarity of crystal structures is described. A similarity measure is important in classification and clustering problems in which the crystal structures are the source of information. Classification is particularly important for the understanding of properties of crystals, while clustering can be used as a data reduction step in polymorph prediction. The method ...